4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid

Base Information

• Chemical Name: 4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid
• CAS No.: 354994-01-7
• Molecular Formula: C₁₄H₁₅N₅O₂
• Molecular Weight: 285.305
• DSSTox Substance ID: DTXSID40387286
• Mol file: 354994-01-7.mol

Synonyms:4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid;354994-01-7;Cambridge id 6098968;4-(3-(4,6-dimethylpyrimidin-2-yl)guanidino)benzoic acid;DTXSID40387286;SMSF0013877;CB12525

Chemical Property of 4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid

Chemical Property:

• Vapor Pressure: 8.12E-13mmHg at 25°C
• Boiling Point: 547.4°Cat760mmHg
• Flash Point: 284.9°C
• PSA: 110.99000
• Density: 1.36g/cm³
• LogP: 2.49610
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 285.12257474
• Heavy Atom Count: 21
• Complexity: 383

Purity/Quality:

97% ^*data from raw suppliers

4-[N'-(4,6-Dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC(=N1)N=C(N)NC2=CC=C(C=C2)C(=O)O)C

Technology Process of 4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid

There total 3 articles about 4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-[N'-(4,6-dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid (354994-01-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous HCl

With hydrogenchloride;

DOI:10.1021/ja01100a059

Reference yield:

4-(carbamimidoylcarbamimidamido)benzoic acid (22817-15-8) + acetylacetone (123-54-6,81235-32-7) → 4-[N'-(4,6-dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid (354994-01-7)

Guidance literature:

DOI:10.1021/ja01100a059

Reference yield:

→ 4-[N'-(4,6-dimethyl-pyrimidin-2-yl)-guanidino]-benzoic acid (354994-01-7)

Guidance literature:

upstream raw materials:

4-(carbamimidoylcarbamimidamido)benzoic acid

acetylacetone

4-amino-benzoic acid